Information card for entry 1567749

Structure parameters

• Common name: ammonium hexafluorophosphate 2-imidizolidinone cocrystal
• Chemical name: ammonium hexafluorophosphate 2-imidizolidinone cocrystal
• Formula: C3 H10 F6 N3 O P
• Calculated formula: C3 H10 F6 N3 O P
• SMILES: [P](F)(F)(F)(F)(F)[F-].O=C1NCCN1.[NH4+]
• Title of publication: Discovery strategy leads to the first melt-castable cocrystal based on an energetic oxidizing salt
• Authors of publication: Bellas, Michael K.; Matzger, Adam J.
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 41
• Pages of publication: 12100 - 12106
• a: 5.25069 ± 0.00016 Å
• b: 7.8976 ± 0.0003 Å
• c: 11.4023 ± 0.0004 Å
• α: 82.781 ± 0.003°
• β: 79.266 ± 0.003°
• γ: 84.108 ± 0.003°
• Cell volume: 459.35 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.195
• Weighted residual factors for all reflections included in the refinement: 0.2019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No